Hydrogen Bonded 3D Supramolecular Architectures of Two Organic Salts Assembled from 2-Aminoheterocyclic Compounds and Phosphoric Acid

Abstract  

Two phosphate salts (2-aminopyrimidine): (phosphoric acid): H₂O [HL1⁺ (H₂PO₄) ⁻ ]·H₂O (1), and (4-phenylthiazol-2-amine): (phosphoric acid) [HL2⁺·(H₂PO₄)⁻] (2) based on 2-aminoheterocyclic compounds, 2-aminopyrimidine (L1), and 4-phenylthiazol-2-amine (L2) were prepared and structurally characterized by X-ray crystallography. Compound 1 crystallizes in the triclinic, space group P-1, with a = 6.2201(7) Å, b = 8.6139(9) Å, c = 9.4800(10) Å, α = 109.685(2)°, β = 106.3340(10)°, γ = 95.4450(10)°, V = 448.72(8) Å³, Z = 2. For 1, the cations were linked to each other via intermolecular C–H···N hydrogen bonds to form a 1-D chain structure running along the a-axis direction. The anions and the water molecules were connected alternatively along the a-axis direction through O–H···O hydrogen bonds to form a 1-D chain also. The cationic chains and the anionic chains were alternatively connected along the c-axis direction through N–H···O and C–H···O hydrogen bonds to form a 2D corrugated sheet. Adjacent sheets were combined together through π–π interaction to form double sheet. These double sheets were further joined together by O–H···O and N–H···O hydrogen bonds to produce a 3D network structure. Compound 2 crystallizes in the Orthorhombic, space group Pbca, with a = 10.1929(10) Å, b = 8.4406(9) Å, c = 27.589(2) Å, α = 90°, β = 90°, γ = 90°, V = 2373.6(4) Å³, Z = 8. In 2, the phosphates formed 1D chain along the b-axis through two P–O–H···O = P hydrogen bonds. The cations formed 1D zigzag chain along the b-axis direction under the CH–π interaction. The anionic chains were intercalated between two adjacent cationic chains through N–H···O, O–H···O, C–H···O, and O–S contacts. Such stacking repeated along the c-axis direction to form a 3D network structure.     

Synthesis,Crystal Structure and Characterizations of New 3,4,7,8-Tetrachloro-1,10-Phenanthroline Zn(II) Complex

Abstract  

A novel 3,4,7,8-tetrachloro-1,10-phenanthroline (Cl₄phen) Zn(II) complex has been synthesized. The complex, [Zn(Cl₄phen)₂(H₂O)₂](NO₃)₂·CH₃CH₂OH (1), has been identified and characterized by single crystal X-ray diffraction, elemental analysis, FT-IR, thermogravimetric analysis and photoluminescence studies. Single crystal X-ray diffraction analysis reveals that complex (1) belongs to the monoclinic system, space group P2(1)/c, a = 10.061(2) Å, b = 18.924(4) Å, c = 18.189(4) Å, β = 100.94(3)°, and Z = 4. Complex (1) consists of cationic species [Zn(Cl₄phen)₂(H₂O)₂]²⁺, NO₃ ⁻ and CH₃CH₂OH. The zinc atom displays a distorted cis-N₄O₂ octahedral geometry. Via extended Zn–O–H···O–N–O···H–O–Zn bridge, every mononuclear unit is linked with other ones to form one-dimensional (1D) infinite chain of hydrogen bond system. Three-dimensional (3D) polymeric network arrangement was built via weak C–H···O and π-stacking interactions between Cl₄phen moieties. A solvent-dependency effect of complex (1) was observed in spectroscopic properties.     

Synthesis and Crystal Structure Analysis of Methyl 2-Hydroxyimino-3-phenyl-propionate

Abstract  

As precursors of α-amino acids, methyl 2-hydroxyimino-3-phenyl-propionate (F.W. 193.20) was synthesized, characterized by ¹H NMR, IR, element analysis and confirmed by X-ray crystal structure analysis. This compound crystallizes in monoclinic class under the space group P2₁/c with cell parameters, a = 8.6435(17) Å, b = 5.4957(11) Å, c = 21.146(4) Å; β = 97.12(3)°, and Z = 4. The structure exhibits inter-molecular hydrogen bonds of the type O–H···N, O–H···O, C–H···O.     

Synthesis and Crystal Structure of a New Ion-Pair Complex Based on [Ni(tdas)<Subscript>2</Subscript>]<Superscript>2−</Superscript> Anion and Triphenylphosphinium Cation

Abstract  A new ion-pair complex, bis(1-benzyltriphenylphosphinium) bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II), [BzTPP]₂[Ni(tdas)₂](1), has been prepared and characterized by elemental analyses, UV, IR, MS spectrum, molar conductivity and single crystal X-ray diffraction. The title complex crystallizes in the triclinic space group P-1, a = 9.098(1) Å, b = 9.666(1) Å, c = 29.573(3) Å, α = 83.81(1)°, β = 81.97(1)°, γ = 78.83(1)°, V = 2,517.5(4) ų, Z = 2. The unit cell contains two [BzTPP]⁺ and two halves of [Ni(tdas)₂]²⁻ anions in which the anion exhibits a quasi-planar structure. The [BzTPP]⁺ cation adopts a conformation where four phenyl rings are twisted to the C–C–P reference plane. The weak cation–cation C–H···π, π···π interactions and anion–cation C–H···N hydrogen bonds between the anion and cation play an important role in the stacking and stabilizing of the title complex. Graphical Abstract  The title new ion-pair complex, bis(1-benzyltriphenylphosphinium) bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II), [BzTPP]₂[Ni(tdas)₂](1), contains two [BzTPP]⁺ and two halves of [Ni(tdas)₂]²⁻ anions in which the weak cation–cation C–H···π, π···π interactions and anion−cation C–H···N hydrogen bonds between the anion and cation play an important role in the stacking and stabilizing of the title complex.      

Supramolecular Aggregation in the 1:1 Co-crystal Formed Between Merocyanine Dye and 3-Nitrophenol,Characterized as a Hydrate

Abstract  The title organic salt comprises a (E)-4-[2-(4-hydroxyphenyl)vinyl]-1-methylpyridinium cation, a 3-nitro-phenoxide anion and a solvent water molecule of crystallisation. The anions and water molecules aggregate to form supramolecular chains facilitated by charge-assisted O–H···O hydrogen bonds and these form layers which are interspersed by layers of cations. Interactions between layers include O–H···O hydrogen bonding, as well as C–H···O and C–H···π contacts; π···π and C–H···O contacts are found within layers of cations. The compound crystallizes in the monoclinic space group P2₁/n with a = 15.018(7) ?, b = 7.328(2) ?, c = 17.571(7) ?, β = 112.342(15)°, and Z = 4. Index Abstract  A layer structure comprising alternating anions/water molecules and cations associated via charge-assisted O–H···O hydrogen bonding as well as C–H···O, C–H···π and π···π contacts is found in (II) .     

5-Pyridine 4-yl-3H-(1,3,4) Oxadiazole-2 Thione Hydrochloride Monohydrate, (I), and 4 [5-Ethylsulfanyl)-(1,3,4) Thiadiazole-2-yl]-Pyridinium Perchlorate, (II)

Abstract  

The title compounds C₇H₈ClN₃O₂S, (I), and C₉H₁₀ClN₃O₄S_2, (II), both crystallize in monoclinic space group P2₁ /c with unit cell parameters (I) a = 7.9402(7), b = 10.6312(9), c = 11.7626(10), ?, β = 99.271(5)°, Z = 4 and (II) a = 5.1439(2), b = 9.0636(4), c = 27.1814 (7), ?, β = 95.116(2)°, Z = 4. In (I) the molecule consists of a 5-pyridine-4-yl group bonded to the carbon atom at the 5 position of (1, 3, 4) oxadiazole-2 thione hydrochloride monohydrate. The angle between the mean planes of the oxadiazole and pyridine rings is 9.6(6)°. Crystal packing in (I) is stabilized by strong N–H···O hydrogen bonds in concert with a solvent water molecule and weak O–H···Cl, O–H···S, N–H···Cl intermolecular interactions. The crystal structure of compound (II) consists of 4 [5-ethylsulfanyl)-(1, 3, 4) thiadiazole-2-yl]-pyridinium perchlorate, (C₉H₁₀N₃S₂)⁺(ClO₄)⁻, cation–anion pairs, containing strong intermolecular N–H···O hydrogen bonds and weak C–H···O and N–H···O intermolecular interactions operating between the ionic species that form a cooperative hydrogen-bonded, infinite chain O–H···O–H···O–H network which generates a sheet motif structure in the unit cell. It is also supported by weak intermolecular Cg···Cg π–π and Cl–O···Cg π-ring interactions which gives additional support to molecular packing stability in the unit cell. Geometry optimized MOPAC AM1 computational calculations on each compound provides support to the structural features in their respective crystal structures.     

Synthesis,Structural and Thermal Studies of a New Nickel Complex Containing 2-Aminopyrimidine and Thiocyanate Mixed Ligands with a Three-Dimensional Network Structure

Abstract  

A new nickel(II) complex formulated as, trans-[Ni(amp)₂(SCN)₂(H₂O)₂]·2H₂O (1), (amp = 2-aminopyrimidine) has been synthesized and characterized by elemental analysis, IR spectroscopy, its molecular and crystal structures were determined by X-ray crystal structure analysis and its thermal stability by TGA/DTA methods. 1 is a neutral complex and the central atom sits on an inversion center and is coordinated by two endocyclic nitrogen atoms of two 2-aminopyrimidine heterocycles, two oxygen atoms of two water molecules and two nitrogen atoms of SCN⁻ ions. 2-aminopyrimidine molecules, thiocyanate ions and water molecules are in trans position. Thermal methods confirm two co-crystallized water molecules in 1. π–π stacking interactions and extensive O–H···O, O–H···N, O–H···S and N–H···N hydrogen bonds contribute to the formation of a three-dimensional supramolecular structure. Crystal data for complex at 120 K: triclinic, space group P-1, a = 7.2026(14), b = 7.8332(15), c = 9.0270(17) ?, α = 67.694(3), β = 72.732(4), γ = 77.012(4), Z = 1, R ₁ = 0.0323.     

Syntheses and Crystal Structures of Two Ferrocenyl Dicarboximides

Abstract  

Reactions of 1,1′-ferrocenedicarboxylic chloride with 2-aminopyrimidine and 2-aminopyrazine produce organometallic dicarboximides I and II, respectively. They crystallize in space groups F dd2 and P2₁/c, respectively. The molecules of I lying on twofold rotation axes are linked into a B-faced sheet by a C–H···O=C hydrogen bond [H····O = 2.46, C···O = 3.163(7) ? and C–H···O = 132°]. The sheets are linked into a layered structure by two types of weak C–H···O=C hydrogen bonds [H···O = 2.71, C···O = 3.340(8) ? and C–H···O = 126°; H···O = 2.69, C···O = 3.303(10) ? and C–H···O = 124°]. The molecules of II are linked into a centrosymmetric R ₂²(12) dimer by a C–H···O hydrogen bond [H···O = 2.40, C···O = 3.321(10) ? and C–H···O = 172°]. The dimers are further packed along the a axis by a C–H···O hydrogen bond [H···O = 2.69, C···O = 3.416(9) ? and C–H···O = 135°] to give an [100] double-chain. The double-chain is packed in the [010] direction by a C–H···O=C hydrogen bond [H···O = 2.69, C···O = 3.532(9) ? and C–H···O = 150°]. Further the intermolecular C–H···N hydrogen bond involving the cyclopentadienyl group as a hydrogen-bond donor and pyrazine N atom as an acceptor [H···O = 2.71, C···N = 3.536(10) ? and C–H···N = 148°] leads to a three-dimensional framework structure.     

Synthesis, Spectroscopic Characterization and Crystal Structure of a New Acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2

Abstract  

A new acetyl phosphorylamidate P(O)[NHC(O)C₆H₄(4-NO₂)][N(CH(CH₃)₂)(CH₂C₆H₅)]₂ has been synthesized and characterized by elemental analysis, ¹H, ¹³C and ³¹P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å³, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO₂–C₆H₄–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network.     

Synthesis,Characterization and Crystal Structure Determination of a Hepta-coordinated Cadmium(II) Complex with Thiocyanato-bridges

Abstract  A new cadmium(II) complex [(C₂₈H₂₄N₆)Cd(SCN)₂]₂(CH₃OH)₂ (1) has been synthesized and characterized by IR, UV spectra, TG-DTA technique and single crystal X-ray diffraction analysis. The crystallographic data for compound 1: triclinic P1ˉ, a = 9.630(2) Å, b = 11.123(3) Å, c = 15.396(4) Å, α = 106.93(1)°, β = 91.60(1)°, γ = 99.99(1)°, V = 1,548.5(6) Å³, Z = 1, Dc = 1.512 mg/m³, F(000) = 716, R ₁ = 0.0332, wR ₂ = 0.0907. The molecule contains a symmetrical dinuclear unit in which two Cd(II) ions are double bridged by two di-μ-1,3-SCN⁻ anoins with a cadmium–cadmium separation of 6.48 Å. Each Cd(II) ion is seven-coordinated with six nitrogen atoms and a sulfur atom to form a monocapped trigonal prism coordination geometry. In addition, the molecule is further connected by multiform intermolecular C–H···π, π···π interactions and hydrogen bonds to form a three-dimensional supramolecular structure. Graphical Abstract  A hepta-coordinated Cd(II) complex which exhibits a distorted a monocapped trigonal prism coordination geometry has been achieved by using bisbidentate Schiff-base ligand and thiocyanate anion.      

Non-Covalent Interactions in a Nickel(II) Complex with Benzilate and 1,10-Phenanthroline

Abstract  

A new mixed-ligand nickel(II) coordination compound [Ni(bz)₂(phen)₂] (1) (bz = benzilate and phen = 1,10-phenanthroline) has been synthesized by refluxing nickel(II) acetate with benzilic acid and 1,10-phenantholine. Compound 1 has been characterized by elemental analysis, IR and electronic absorption spectroscopy, magnetic measurements, thermogravimetric analysis and single-crystal X-ray diffraction The crystal of 1 belongs to monoclinic crystal system, space group C2/c and its unit cell parameters are a = 25.881(3), b = 11.1728(15), c = 17.609(2) ? and β = 124.104(3)°. The effect of non-covalent interactions, such as π···π and C–H···π, on the 3D supramolecular organization of this molecular complex is analyzed.     

Synthesis,Crystal Structure and Hydrogen-Bonding Patterns in (RS)-1-Carbamoyl Pyrrolidine-2-Carboxylic Acid

Abstract  

The title compound, N-carbamoyl-dl-proline, C₆H₁₀N₂O₃, crystallizes in the triclinic P-1 space group with unit cell parameters a = 7.610 (4) Å, b = 9.259 (5) Å, c = 11.749 (7) Å, α = 110.294 (11)°, β = 101.304 (13)°, γ = 91.391 (16)°, with two crystallographically independent molecules in the asymmetric unit. The ureido and carboxyl groups are equatorial and axial to the pyrrolidine rings, respectively. The pyrrolidine rings adopt envelope and twisted conformations in the residue A and B, respectively. The molecules are joined by N–H···O and O–H···O hydrogen bonds into cyclic structures with graph set R ₂²(8), forming infinite chains parallel to the cb plane with graph set C ₂²(14), that are further connected via N–H···O hydrogen bonds into a three-dimensional network.     

Crystal Structure?4-(2,4-Dihydroxybenzylideneamino)-5-methyl-2H-1,2,4-triazol-3(4H)-one

Abstract  

The title compound (I), 4-(2,4-dihydroxybenzlideneamino)-5-methyl-2H-1,2,4-triazol-3(4H)-one was characterized by single crystal X-ray diffraction. This crystal is monoclinic, space group P2₁/c with a = 10.1447(7) ?, b = 7.0972(3) ?, c = 14.6726(10) ?, β = 98107(5)°, V = 1045.85(11) ?³, Z = 4, D _c = 1.487 g/cm³, F ₀₀ = 488, R = 0.039 and wR = 0.1025, S = 1.003, T = 293 (2) K. The title molecule is planar: the angle between the triazole ring and benzene ring is 179.1(1)°. The crystal structure contains two intramolecular (O–H···N and C–H···O) and three intermolecular interaction (O–H···N, N–H···O, and C–H···O). In addition, there is also π–π interactions.     

Synthesis and Crystal Structures of Methyl 3-(Benzoylamino)-6-methyl-2-oxo-2<Emphasis Type="Italic">H</Emphasis>-pyran-5-carboxylate and <Emphasis Type="Italic">N</Emphasis>-[5-(3,4-Dimethoxyphenyl)-6-methyl-2-oxo-2<Emphasis Type="Italic">H</Emphasis>-pyran-3-yl]benzamide

Abstract  

The compounds methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate (1), C₁₅H₁₃NO₅, and N-[5-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide (2), C₂₁H₁₉NO₅, crystallize as a centrosymmetric hydrogen-bonded dimer facilitated by N–H···O interactions involving the amide and carbonyl moiety of the lactone group of adjacent molecules. Supramolecular aggregation in 1 is controlled by a combination of π–π interactions [centroid–centroid distance = 4.0745(11) ?] and weak C–H···O hydrogen bonding between the phenyl ring of the benzoylamino group and the carbonyl atom of the methoxycarbonyl group and in 2 by a combination of π–π interactions [centroid–centroid distance = 4.0699(8) and 4.1556(10) ?], weak C–H···O interactions between the methoxy substituents of the adjacent dimethoxyphenyl group and weak C–H··· π interactions.     

Hydrogen Bonding in the Water Stabilized Structure of the Modified Unsymmetrically Substituted Viologen Chromophore, <Emphasis Type="Italic">N</Emphasis>-ethyl-<Emphasis Type="Italic">N</Emphasis>′-(2-phosphonoethyl)-4,4′-bipyridylium Dichloride

Abstract  

The crystal structure of the modified unsymmetrically N,N′-substituted viologen chromophore, N-ethyl-N′-(2-phosphonoethyl)-4,4′-bipyridinium dichloride 0.75 hydrate (1) has been determined. Crystals are triclinic, space group P−1 with Z = 2 in a cell with a = 7.2550(1), b = 13.2038(5), c = 18.5752(7) Å, α = 86.495(3), β = 83.527(2), γ = 88.921(2)°. The two independent but pseudo-symmetrically related cations in the asymmetric unit form one-dimensional hydrogen-bonded chains through short homomeric phosphonic acid O–H···O links [2.455(4), 2.464(4) Å] while two of the chloride anions are similarly strongly linked to phosphonic acid groups [O–H···Cl, 2.889(4), 2.896(4) Å]. The other two chloride anions together with the two water molecules of solvation (one with partial occupancy) form unusual cyclic hydrogen-bonded bis(Cl···water) dianion units which lie between the layers of bipyridylium rings of the cation chain structures with which they are weakly associated.     

Structure of a New Bioactive Agent Containing Combined Antibacterial and Antifungal Pharmacophore Sites: 4-{[(<Emphasis Type="Italic">E</Emphasis>)-(5-Bromo-2-hydroxyphenyl)methylidene]amino}-<Emphasis Type="Italic">N</Emphasis>-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

Abstract  

The title compound (3), C₁₇H₁₄BrN₃O₄S, is a Schiff base compound of 5-bromosalicylaldehyde (1) and sulfamethoxazole (2). The structure of (3) was determined by spectral (IR, ¹H and ¹³C NMR), elemental analyses and X-ray diffraction data. Compound (3) crystallizes in the monoclinic space group C2/c, with a = 31.936(3), b = 6.2571(5), c = 16.903(1) ?, β = 94.867(8), V = 3365.5(5) ?³, Z = 8. In the molecule of compound (3), the molecule is bent at the S atom with a C–SO₂–NH–C torsion angle of −86.3(3)°. Pairs of molecules, related by inversion centres, form intermolecular N–H···N hydrogen bonds to produce a dimer. An intramolecular phenolic O–H···N hydrogen bond is also formed. Intermolecular hydrogen bonding and π–π stacking hold the molecules together. The average distance between stacked benzene ring planes is 3.625(2) ?.     

Structures of Two (<Emphasis Type="Italic">E</Emphasis>)-3-Substituted Cinnamoylbenzotriazole 1-Oxides

Abstract  

The molecule of (E)-3-(3-MeOC₆H₄CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O₂NC₆H₄CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) ?, respectively, and are in the region found for related compounds. There are no strong intermolecular hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna2₁, with a = 25.061 (2) ?, b = 3.6997 (2) ?, c = 14.2623 (12) ? and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) ?, b = 10.8440 (6) ?, c = 11.4965 (6) ?, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2.     

Rapid Eco-Friendly Synthesis and Structure of 3-Hydroxy-3-nitromethyl-1,3-dihydro-indol-2-one

Abstract  

3-Hydroxy-3-nitromethyl-1,3-dihydro-indol-2-one was synthesized from isatin by Henry reaction using an eco-friendly method and characterized by NMR and MS. The crystal structure was determined from single-crystal X-ray diffraction data. It crystallizes in the orthorhombic space group, Pbca, with unit cell dimensions a = 10.515 (2) Å, b = 7.3736 (14) Å, and c = 23.261 (4) Å. The two rings are coplanar and the angle between hydroxyl group and nitromethyl group is 109.07(9)°. In the crystal structure, intermolecular N–H···O and O–H···O hydrogen bonds are responsible for the formation of a 3-dimensional network. No intramolecular hydrogen bond exists.     

N–H···π Interactions in Two Isomers of an Amino Group Containing <Emphasis Type="Italic">bis</Emphasis>-Phenol

Abstract  

Crystal structures of two bis-phenols namely bis-(3,5-dimethyl-2-hydroxyphenyl)(3-amino phenyl)methane 1 and bis-(3,5-dimethyl-4-hydroxyphenyl)(3-aminophenyl) methane 2 are determined. The compound 1 crystallises in monoclinic P2₁/c with a = 12.2579(16) ?, b = 16.0906(19) ?, c = 10.6664(13) ?, β = 115.417(7)°, V = 1900.2(4) ?³ whereas 2 crystallizes in monoclinic C2/c, a = 9.2538(2) ?, b = 18.6579(4) ?, c = 23.2725(5) ?, β = 98.796(2)°, V = 3970.89(15) ?³. The crystal lattice of both the compounds shows presence of N–H···π interactions but no O–H···π interactions.     

Crystal Structure of Ethyl (2Z, 5R)-2-benzylidene-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-[1,3] Thiazolo [3,2-a] Pyrimidine-6-carboxylate

Abstract  

The title compound, C₂₃H₂₀N₂O₃S, (I), crystallizes in the orthorhombic space group, Pna 2 ₁ , with cell parameters a = 18.7975(6), b = 12.5173(4), c = 8.4804(3) Å, Z = 4. The molecular structure consists of a central pyrimidine ring which is significantly puckered to assume a screw-boat conformation fused to a thiazole ring with benzyl, carboxylate, methyl, phenyl and oxy groups bonded around this fused-ring moiety. The dihedral angle between the mean planes of the thiazole, benzyl and phenyl groups and the mean plane of the pyrimidine ring is 6.1(4)°, 83.8(7)° and 6.8(4)°, respectively. The dihedral angle between the mean planes of the benzyl and phenyl rings is 88.3(5)° while between the mean planes of the phenyl and thiazole groups measures 12.6(6)°. In the absence of expected hydrogen bonding interactions, the crystal packing is influenced by a collective action of strong intramolecular C–H···S hydrogen bond interactions, close C–H···O intramolecular contacts and O–Cg π-ring interactions. A DFT molecular orbital calculation gives support to these observations.